GENERAL INFO

Title: 000074287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -449.696245595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8790 -0.9795 -0.0053 9.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4199 -38.7162 -56.1817 -0.1591 -0.0085 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -449.696246936 Eh
Zero-point correction 0.110541 Eh
Thermal correction to Energy 0.118288 Eh
Thermal correction to Enthalpy 0.119232 Eh
Thermal correction to Gibbs Free Energy 0.078538 Eh
Sum of electronic and zero-point Energies -449.585705 Eh
Sum of electronic and thermal Energies -449.577959 Eh
Sum of electronic and thermal Enthalpies -449.577015 Eh
Sum of electronic and thermal Free Energies -449.617709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8910 -0.8517 0.0021 9.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4651 -39.3649 -56.1816 3.4384 0.0084 -0.0043

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